logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01640040

 MMsINC code: MMs02282157
Type: Neutral
Formula: C9H12O3S
SMILES:   S(O)(=O)(=O)c1cc(C)c(cc1C)C
InChI:   InChI=1/C9H12O3S/c1-6-4-8(3)9(5-7(6)2)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=34.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.54326  SlogP: 1.29286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561932  Sterimol/B1: 2.42651  Sterimol/B2: 3.38453  Sterimol/B3: 3.42698
  Sterimol/B4: 5.23177  Sterimol/L: 10.3792 
 
 Surface and Volume Properties
  Accessible surface: 379.048  Positive charged surface: 196.559  Negative charged surface: 182.489  Volume: 178.125
  Hydrophobic surface: 271.444  Hydrophilic surface: 107.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02282158
NCID-ZINC01640040